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Crystal Field Theory - Octahedral Complexes

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...

Crystal Field Theory - Tetrahedral and Square Planar Complexes

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...

Ionic Crystal Structures

Ionic Crystal Structures

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Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Related Experiment Video

Updated: Jun 6, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

Published on: September 1, 2023

Empirical force fields for complex hydrated calcio-silicate layered materials

Rouzbeh Shahsavari¹, Roland J-M Pellenq, Franz-Josef Ulm

¹Department of Civil and Environmental Engineering, MIT, 77 Massachusetts Av., Cambridge, 02139 MA, USA.

Physical Chemistry Chemical Physics : PCCP

|November 12, 2010

Summary

Empirical force fields predict hydrated oxide properties, but transferability is key. A new CSH-FF potential improves accuracy for calcium-silicate-hydrates, offering a less computationally intensive alternative.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Published on: April 12, 2019

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Last Updated: Jun 6, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Area of Science:

Materials Science
Computational Chemistry
Geochemistry

Background:

Empirical force fields are crucial for predicting hydrated oxide properties in natural and engineering systems.
Force field transferability to similar materials without validation can lead to inaccurate predictions.
Calcium-Silicate-Hydrates (CSH), like tobermorite, are complex hydrated oxides vital in cementitious materials.

Purpose of the Study:

To benchmark the predictive accuracy of two common empirical force fields (simple point charge ClayFF and core-shell) for tobermorite minerals.
To evaluate the transferability of these force fields to complex hydrated oxides.
To develop an improved force field (CSH-FF) for hydrated calcio-silicates.

Main Methods:

Comparison of simple point charge (ClayFF) and core-shell force field predictions against first-principles (DFT) results for tobermorite.
Assessment of force field accuracy for structural and elastic properties.
Development and application of a re-parameterized force field (CSH-FF) to cementitious materials.

Main Results:

Both force fields showed good agreement with DFT for structural properties.
The core-shell potential offered quantitative improvements for elastic constants and better transferability.
The new CSH-FF force field demonstrated enhanced predictive capabilities for cement simulations compared to standard ClayFF.
CSH-FF is computationally less intensive than the core-shell model.

Conclusions:

Rigorous validation is essential for the transferability of empirical force fields in hydrated oxide systems.
The core-shell model outperforms simple point charge models for higher-order properties like elastic constants.
The developed CSH-FF force field provides a more accurate and efficient tool for simulating calcium-silicate-hydrates and cement.